REMARK Name = BDB013455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.634 0.999 -3.579 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.416 0.530 -2.831 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.458 0.188 -1.466 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.728 -0.232 -0.825 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.945 -0.335 -1.512 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.966 0.016 -2.868 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.804 0.438 -3.517 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.721 0.282 -0.628 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.031 -1.000 0.048 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -2.375 -0.945 1.688 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -2.545 -2.303 2.157 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.393 -0.071 2.300 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -3.944 -0.144 1.830 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -4.858 -0.021 0.784 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.024 0.730 0.993 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.296 1.316 2.230 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.392 1.172 3.276 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.753 -0.501 -0.488 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -4.311 -1.850 -0.680 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -5.021 -2.886 0.195 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -4.216 0.451 3.075 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -2.782 -1.976 -0.771 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 3.245 -0.778 -0.836 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 4.094 0.420 -0.412 0.00 0.00 -0.033 A ATOM 25 C LIG 1 5.319 0.633 -0.928 0.00 0.00 +0.074 A ATOM 26 C LIG 1 6.145 1.800 -0.512 0.00 0.00 +0.251 A ATOM 27 O LIG 1 7.251 1.960 -1.020 0.00 0.00 -0.268 OA ATOM 28 N LIG 1 5.575 2.635 0.446 0.00 0.00 -0.318 N ATOM 29 C LIG 1 6.315 3.799 0.906 0.00 0.00 +0.152 C ATOM 30 C LIG 1 4.315 2.404 0.964 0.00 0.00 +0.089 A ATOM 31 C LIG 1 3.582 1.355 0.574 0.00 0.00 +0.022 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 3.035 -1.782 0.315 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 4.322 -2.466 0.683 0.00 0.00 +0.306 C ATOM 34 O LIG 1 5.252 -2.734 -0.059 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 4.355 -2.832 1.979 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 5.224 -3.272 2.084 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7